USER MOD reduce.3.24.130724 H: found=0, std=0, add=350, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 346 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 48 CYS SG : rot 163:sc= -1.79! USER MOD Set 1.2: A 51 CYS SG : rot 180:sc= 0.261! USER MOD Set 1.3: A 64 HIS : no HD1:sc= -0.793 X(o=-2.3,f=-2.7) USER MOD Set 2.1: A 20 CYS SG : rot 177:sc= 0.0326 USER MOD Set 2.2: A 23 CYS SG : rot 180:sc= 0 USER MOD Set 2.3: A 36 HIS : no HE2:sc= 0.00453 X(o=0.037,f=-0.12) USER MOD Set 3.1: A 16 LYS NZ :NH3+ 158:sc= -0.0211 (180deg=-0.396) USER MOD Set 3.2: A 26 SER OG : rot 180:sc= -0.357 USER MOD Single : A 18 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 LYS NZ :NH3+ -170:sc= 0.727 (180deg=0.435) USER MOD Single : A 24 GLN : amide:sc= -0.0103 K(o=-0.01,f=-1.6!) USER MOD Single : A 29 TYR OH : rot 180:sc= 0.72 USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 ASN : amide:sc= -5.02! C(o=-5!,f=-6.6!) USER MOD Single : A 35 SER OG : rot 180:sc= 0 USER MOD Single : A 37 LYS NZ :NH3+ -160:sc= -0.106 (180deg=-0.586) USER MOD Single : A 46 TYR OH : rot 180:sc= 0 USER MOD Single : A 49 ASN : amide:sc= -0.218 X(o=-0.22,f=-0.24) USER MOD Single : A 54 GLN : amide:sc= 0 K(o=0,f=-0.79) USER MOD Single : A 56 ASN : amide:sc= -0.597 X(o=-0.6,f=-0.66) USER MOD Single : A 60 ASN : amide:sc= -6.67! C(o=-6.7!,f=-8.2!) USER MOD Single : A 62 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 63 THR OG1 : rot 80:sc= 0.671 USER MOD Single : A 65 THR OG1 : rot -6:sc= 0.388 USER MOD ----------------------------------------------------------------- ATOM 73 N LYS A 16 44.259 -10.768 15.882 1.00 1.00 N ATOM 74 CA LYS A 16 43.367 -10.306 14.805 1.00 1.00 C ATOM 75 C LYS A 16 44.010 -10.577 13.439 1.00 1.00 C ATOM 76 O LYS A 16 44.477 -9.653 12.772 1.00 1.00 O ATOM 77 CB LYS A 16 43.086 -8.795 14.941 1.00 1.00 C ATOM 78 CG LYS A 16 42.606 -8.447 16.359 1.00 1.00 C ATOM 79 CD LYS A 16 41.194 -9.005 16.613 1.00 1.00 C ATOM 80 CE LYS A 16 40.618 -8.405 17.903 1.00 1.00 C ATOM 81 NZ LYS A 16 40.302 -6.966 17.684 1.00 1.00 N ATOM 0 HA LYS A 16 42.427 -10.852 14.884 1.00 1.00 H new ATOM 0 HB2 LYS A 16 43.990 -8.232 14.711 1.00 1.00 H new ATOM 0 HB3 LYS A 16 42.331 -8.496 14.214 1.00 1.00 H new ATOM 0 HG2 LYS A 16 43.300 -8.856 17.093 1.00 1.00 H new ATOM 0 HG3 LYS A 16 42.603 -7.365 16.491 1.00 1.00 H new ATOM 0 HD2 LYS A 16 40.544 -8.770 15.770 1.00 1.00 H new ATOM 0 HD3 LYS A 16 41.232 -10.091 16.693 1.00 1.00 H new ATOM 0 HE2 LYS A 16 39.718 -8.945 18.198 1.00 1.00 H new ATOM 0 HE3 LYS A 16 41.335 -8.511 18.718 1.00 1.00 H new ATOM 0 HZ1 LYS A 16 39.596 -6.656 18.382 1.00 1.00 H new ATOM 0 HZ2 LYS A 16 41.168 -6.400 17.792 1.00 1.00 H new ATOM 0 HZ3 LYS A 16 39.921 -6.836 16.725 1.00 1.00 H new ATOM 95 N PRO A 17 44.047 -11.807 13.006 1.00 1.00 N ATOM 96 CA PRO A 17 44.648 -12.167 11.690 1.00 1.00 C ATOM 97 C PRO A 17 43.694 -11.881 10.521 1.00 1.00 C ATOM 98 O PRO A 17 44.027 -12.141 9.365 1.00 1.00 O ATOM 99 CB PRO A 17 44.970 -13.667 11.844 1.00 1.00 C ATOM 100 CG PRO A 17 43.950 -14.193 12.820 1.00 1.00 C ATOM 101 CD PRO A 17 43.532 -13.003 13.715 1.00 1.00 C ATOM 0 HA PRO A 17 45.532 -11.576 11.450 1.00 1.00 H new ATOM 0 HB2 PRO A 17 44.902 -14.184 10.887 1.00 1.00 H new ATOM 0 HB3 PRO A 17 45.984 -13.816 12.216 1.00 1.00 H new ATOM 0 HG2 PRO A 17 43.088 -14.603 12.294 1.00 1.00 H new ATOM 0 HG3 PRO A 17 44.370 -15.000 13.421 1.00 1.00 H new ATOM 0 HD2 PRO A 17 42.450 -12.958 13.835 1.00 1.00 H new ATOM 0 HD3 PRO A 17 43.960 -13.088 14.714 1.00 1.00 H new ATOM 109 N TYR A 18 42.518 -11.343 10.826 1.00 1.00 N ATOM 110 CA TYR A 18 41.531 -11.024 9.776 1.00 1.00 C ATOM 111 C TYR A 18 40.902 -9.662 10.026 1.00 1.00 C ATOM 112 O TYR A 18 39.787 -9.556 10.538 1.00 1.00 O ATOM 113 CB TYR A 18 40.447 -12.100 9.748 1.00 1.00 C ATOM 114 CG TYR A 18 41.085 -13.451 9.456 1.00 1.00 C ATOM 115 CD1 TYR A 18 41.561 -13.740 8.169 1.00 1.00 C ATOM 116 CD2 TYR A 18 41.204 -14.413 10.468 1.00 1.00 C ATOM 117 CE1 TYR A 18 42.147 -14.985 7.899 1.00 1.00 C ATOM 118 CE2 TYR A 18 41.788 -15.656 10.199 1.00 1.00 C ATOM 119 CZ TYR A 18 42.260 -15.943 8.914 1.00 1.00 C ATOM 120 OH TYR A 18 42.830 -17.172 8.647 1.00 1.00 O ATOM 0 H TYR A 18 42.219 -11.118 11.775 1.00 1.00 H new ATOM 0 HA TYR A 18 42.041 -10.996 8.813 1.00 1.00 H new ATOM 0 HB2 TYR A 18 39.925 -12.131 10.704 1.00 1.00 H new ATOM 0 HB3 TYR A 18 39.704 -11.864 8.986 1.00 1.00 H new ATOM 0 HD1 TYR A 18 41.476 -13.003 7.385 1.00 1.00 H new ATOM 0 HD2 TYR A 18 40.843 -14.194 11.462 1.00 1.00 H new ATOM 0 HE1 TYR A 18 42.512 -15.205 6.907 1.00 1.00 H new ATOM 0 HE2 TYR A 18 41.874 -16.393 10.983 1.00 1.00 H new ATOM 0 HH TYR A 18 42.831 -17.716 9.462 1.00 1.00 H new ATOM 130 N LYS A 19 41.618 -8.606 9.655 1.00 1.00 N ATOM 131 CA LYS A 19 41.146 -7.226 9.834 1.00 1.00 C ATOM 132 C LYS A 19 41.071 -6.527 8.476 1.00 1.00 C ATOM 133 O LYS A 19 41.957 -6.647 7.630 1.00 1.00 O ATOM 134 CB LYS A 19 42.088 -6.460 10.808 1.00 1.00 C ATOM 135 CG LYS A 19 43.527 -7.012 10.754 1.00 1.00 C ATOM 136 CD LYS A 19 44.114 -6.858 9.342 1.00 1.00 C ATOM 137 CE LYS A 19 45.636 -6.985 9.387 1.00 1.00 C ATOM 138 NZ LYS A 19 46.172 -6.896 8.000 1.00 1.00 N ATOM 0 H LYS A 19 42.539 -8.675 9.223 1.00 1.00 H new ATOM 0 HA LYS A 19 40.148 -7.237 10.271 1.00 1.00 H new ATOM 0 HB2 LYS A 19 42.094 -5.400 10.552 1.00 1.00 H new ATOM 0 HB3 LYS A 19 41.704 -6.540 11.825 1.00 1.00 H new ATOM 0 HG2 LYS A 19 44.152 -6.483 11.473 1.00 1.00 H new ATOM 0 HG3 LYS A 19 43.530 -8.063 11.042 1.00 1.00 H new ATOM 0 HD2 LYS A 19 43.698 -7.619 8.682 1.00 1.00 H new ATOM 0 HD3 LYS A 19 43.835 -5.889 8.928 1.00 1.00 H new ATOM 0 HE2 LYS A 19 46.061 -6.195 10.006 1.00 1.00 H new ATOM 0 HE3 LYS A 19 45.921 -7.934 9.841 1.00 1.00 H new ATOM 0 HZ1 LYS A 19 47.181 -7.149 8.001 1.00 1.00 H new ATOM 0 HZ2 LYS A 19 45.651 -7.552 7.384 1.00 1.00 H new ATOM 0 HZ3 LYS A 19 46.059 -5.925 7.646 1.00 1.00 H new ATOM 152 N CYS A 20 39.989 -5.784 8.264 1.00 1.00 N ATOM 153 CA CYS A 20 39.790 -5.099 7.006 1.00 1.00 C ATOM 154 C CYS A 20 40.857 -4.029 6.792 1.00 1.00 C ATOM 155 O CYS A 20 40.796 -2.943 7.370 1.00 1.00 O ATOM 156 CB CYS A 20 38.399 -4.474 7.003 1.00 1.00 C ATOM 157 SG CYS A 20 38.201 -3.414 5.559 1.00 1.00 S ATOM 0 H CYS A 20 39.244 -5.646 8.947 1.00 1.00 H new ATOM 0 HA CYS A 20 39.875 -5.815 6.188 1.00 1.00 H new ATOM 0 HB2 CYS A 20 37.640 -5.256 6.997 1.00 1.00 H new ATOM 0 HB3 CYS A 20 38.250 -3.893 7.913 1.00 1.00 H new ATOM 0 HG CYS A 20 36.992 -2.938 5.533 1.00 1.00 H new ATOM 162 N ASP A 21 41.835 -4.340 5.950 1.00 1.00 N ATOM 163 CA ASP A 21 42.911 -3.401 5.659 1.00 1.00 C ATOM 164 C ASP A 21 42.364 -2.218 4.861 1.00 1.00 C ATOM 165 O ASP A 21 42.952 -1.136 4.827 1.00 1.00 O ATOM 166 CB ASP A 21 44.024 -4.106 4.862 1.00 1.00 C ATOM 167 CG ASP A 21 44.828 -5.051 5.753 1.00 1.00 C ATOM 168 OD1 ASP A 21 44.753 -4.911 6.960 1.00 1.00 O ATOM 169 OD2 ASP A 21 45.514 -5.900 5.207 1.00 1.00 O ATOM 0 H ASP A 21 41.905 -5.231 5.459 1.00 1.00 H new ATOM 0 HA ASP A 21 43.328 -3.035 6.597 1.00 1.00 H new ATOM 0 HB2 ASP A 21 43.585 -4.666 4.036 1.00 1.00 H new ATOM 0 HB3 ASP A 21 44.689 -3.361 4.424 1.00 1.00 H new ATOM 174 N ARG A 22 41.221 -2.414 4.212 1.00 1.00 N ATOM 175 CA ARG A 22 40.600 -1.361 3.414 1.00 1.00 C ATOM 176 C ARG A 22 40.102 -0.228 4.316 1.00 1.00 C ATOM 177 O ARG A 22 40.197 0.950 3.970 1.00 1.00 O ATOM 178 CB ARG A 22 39.430 -1.951 2.601 1.00 1.00 C ATOM 179 CG ARG A 22 39.027 -1.004 1.444 1.00 1.00 C ATOM 180 CD ARG A 22 39.877 -1.279 0.196 1.00 1.00 C ATOM 181 NE ARG A 22 39.537 -0.335 -0.859 1.00 1.00 N ATOM 182 CZ ARG A 22 40.052 -0.454 -2.073 1.00 1.00 C ATOM 183 NH1 ARG A 22 40.876 -1.435 -2.339 1.00 1.00 N ATOM 184 NH2 ARG A 22 39.732 0.411 -2.996 1.00 1.00 N ATOM 0 H ARG A 22 40.705 -3.294 4.223 1.00 1.00 H new ATOM 0 HA ARG A 22 41.342 -0.951 2.729 1.00 1.00 H new ATOM 0 HB2 ARG A 22 39.716 -2.923 2.198 1.00 1.00 H new ATOM 0 HB3 ARG A 22 38.574 -2.116 3.256 1.00 1.00 H new ATOM 0 HG2 ARG A 22 37.971 -1.139 1.208 1.00 1.00 H new ATOM 0 HG3 ARG A 22 39.154 0.033 1.755 1.00 1.00 H new ATOM 0 HD2 ARG A 22 40.936 -1.196 0.442 1.00 1.00 H new ATOM 0 HD3 ARG A 22 39.709 -2.299 -0.150 1.00 1.00 H new ATOM 0 HE ARG A 22 38.892 0.430 -0.660 1.00 1.00 H new ATOM 0 HH11 ARG A 22 41.121 -2.107 -1.612 1.00 1.00 H new ATOM 0 HH12 ARG A 22 41.273 -1.528 -3.274 1.00 1.00 H new ATOM 0 HH21 ARG A 22 39.089 1.173 -2.780 1.00 1.00 H new ATOM 0 HH22 ARG A 22 40.125 0.325 -3.933 1.00 1.00 H new ATOM 198 N CYS A 23 39.570 -0.592 5.477 1.00 1.00 N ATOM 199 CA CYS A 23 39.048 0.383 6.447 1.00 1.00 C ATOM 200 C CYS A 23 39.867 0.332 7.725 1.00 1.00 C ATOM 201 O CYS A 23 40.968 -0.216 7.761 1.00 1.00 O ATOM 202 CB CYS A 23 37.584 0.075 6.763 1.00 1.00 C ATOM 203 SG CYS A 23 36.618 0.134 5.234 1.00 1.00 S ATOM 0 H CYS A 23 39.485 -1.563 5.778 1.00 1.00 H new ATOM 0 HA CYS A 23 39.118 1.381 6.015 1.00 1.00 H new ATOM 0 HB2 CYS A 23 37.498 -0.909 7.223 1.00 1.00 H new ATOM 0 HB3 CYS A 23 37.195 0.797 7.481 1.00 1.00 H new ATOM 0 HG CYS A 23 35.372 -0.130 5.497 1.00 1.00 H new ATOM 208 N GLN A 24 39.342 0.920 8.796 1.00 1.00 N ATOM 209 CA GLN A 24 40.037 0.955 10.086 1.00 1.00 C ATOM 210 C GLN A 24 39.564 -0.173 11.005 1.00 1.00 C ATOM 211 O GLN A 24 40.297 -0.573 11.909 1.00 1.00 O ATOM 212 CB GLN A 24 39.792 2.307 10.763 1.00 1.00 C ATOM 213 CG GLN A 24 40.593 2.392 12.067 1.00 1.00 C ATOM 214 CD GLN A 24 40.489 3.794 12.655 1.00 1.00 C ATOM 215 OE1 GLN A 24 40.128 4.739 11.955 1.00 1.00 O ATOM 216 NE2 GLN A 24 40.786 3.988 13.912 1.00 1.00 N ATOM 0 H GLN A 24 38.433 1.382 8.799 1.00 1.00 H new ATOM 0 HA GLN A 24 41.103 0.818 9.902 1.00 1.00 H new ATOM 0 HB2 GLN A 24 40.084 3.116 10.094 1.00 1.00 H new ATOM 0 HB3 GLN A 24 38.729 2.432 10.970 1.00 1.00 H new ATOM 0 HG2 GLN A 24 40.217 1.660 12.782 1.00 1.00 H new ATOM 0 HG3 GLN A 24 41.638 2.145 11.878 1.00 1.00 H new ATOM 0 HE21 GLN A 24 41.085 3.204 14.492 1.00 1.00 H new ATOM 0 HE22 GLN A 24 40.719 4.923 14.313 1.00 1.00 H new ATOM 225 N ALA A 25 38.358 -0.684 10.784 1.00 1.00 N ATOM 226 CA ALA A 25 37.799 -1.759 11.603 1.00 1.00 C ATOM 227 C ALA A 25 38.753 -2.948 11.692 1.00 1.00 C ATOM 228 O ALA A 25 39.805 -2.982 11.055 1.00 1.00 O ATOM 229 CB ALA A 25 36.465 -2.219 11.012 1.00 1.00 C ATOM 0 H ALA A 25 37.741 -0.368 10.036 1.00 1.00 H new ATOM 0 HA ALA A 25 37.646 -1.369 12.609 1.00 1.00 H new ATOM 0 HB1 ALA A 25 36.052 -3.020 11.625 1.00 1.00 H new ATOM 0 HB2 ALA A 25 35.768 -1.381 10.992 1.00 1.00 H new ATOM 0 HB3 ALA A 25 36.623 -2.584 9.997 1.00 1.00 H new ATOM 235 N SER A 26 38.388 -3.940 12.497 1.00 1.00 N ATOM 236 CA SER A 26 39.209 -5.142 12.678 1.00 1.00 C ATOM 237 C SER A 26 38.350 -6.323 13.123 1.00 1.00 C ATOM 238 O SER A 26 37.270 -6.140 13.683 1.00 1.00 O ATOM 239 CB SER A 26 40.295 -4.875 13.721 1.00 1.00 C ATOM 240 OG SER A 26 40.937 -6.097 14.053 1.00 1.00 O ATOM 0 H SER A 26 37.524 -3.939 13.040 1.00 1.00 H new ATOM 0 HA SER A 26 39.672 -5.390 11.723 1.00 1.00 H new ATOM 0 HB2 SER A 26 41.022 -4.163 13.331 1.00 1.00 H new ATOM 0 HB3 SER A 26 39.857 -4.427 14.613 1.00 1.00 H new ATOM 0 HG SER A 26 41.635 -5.929 14.720 1.00 1.00 H new ATOM 246 N PHE A 27 38.822 -7.541 12.873 1.00 1.00 N ATOM 247 CA PHE A 27 38.079 -8.750 13.252 1.00 1.00 C ATOM 248 C PHE A 27 39.007 -9.947 13.440 1.00 1.00 C ATOM 249 O PHE A 27 40.090 -10.017 12.859 1.00 1.00 O ATOM 250 CB PHE A 27 37.034 -9.077 12.181 1.00 1.00 C ATOM 251 CG PHE A 27 36.016 -7.954 12.085 1.00 1.00 C ATOM 252 CD1 PHE A 27 34.942 -7.913 12.982 1.00 1.00 C ATOM 253 CD2 PHE A 27 36.128 -6.970 11.090 1.00 1.00 C ATOM 254 CE1 PHE A 27 33.989 -6.890 12.891 1.00 1.00 C ATOM 255 CE2 PHE A 27 35.172 -5.950 10.996 1.00 1.00 C ATOM 256 CZ PHE A 27 34.103 -5.910 11.898 1.00 1.00 C ATOM 0 H PHE A 27 39.713 -7.722 12.411 1.00 1.00 H new ATOM 0 HA PHE A 27 37.586 -8.551 14.204 1.00 1.00 H new ATOM 0 HB2 PHE A 27 37.522 -9.219 11.217 1.00 1.00 H new ATOM 0 HB3 PHE A 27 36.532 -10.013 12.425 1.00 1.00 H new ATOM 0 HD1 PHE A 27 34.848 -8.671 13.745 1.00 1.00 H new ATOM 0 HD2 PHE A 27 36.954 -6.999 10.395 1.00 1.00 H new ATOM 0 HE1 PHE A 27 33.165 -6.857 13.588 1.00 1.00 H new ATOM 0 HE2 PHE A 27 35.260 -5.196 10.228 1.00 1.00 H new ATOM 0 HZ PHE A 27 33.366 -5.123 11.828 1.00 1.00 H new ATOM 266 N ARG A 28 38.571 -10.896 14.262 1.00 1.00 N ATOM 267 CA ARG A 28 39.345 -12.109 14.545 1.00 1.00 C ATOM 268 C ARG A 28 38.905 -13.271 13.657 1.00 1.00 C ATOM 269 O ARG A 28 39.629 -14.254 13.504 1.00 1.00 O ATOM 270 CB ARG A 28 39.177 -12.491 16.020 1.00 1.00 C ATOM 271 CG ARG A 28 40.054 -13.707 16.348 1.00 1.00 C ATOM 272 CD ARG A 28 40.063 -13.944 17.856 1.00 1.00 C ATOM 273 NE ARG A 28 38.718 -14.252 18.324 1.00 1.00 N ATOM 274 CZ ARG A 28 38.448 -14.350 19.620 1.00 1.00 C ATOM 275 NH1 ARG A 28 39.395 -14.176 20.501 1.00 1.00 N ATOM 276 NH2 ARG A 28 37.232 -14.615 20.010 1.00 1.00 N ATOM 0 H ARG A 28 37.677 -10.851 14.751 1.00 1.00 H new ATOM 0 HA ARG A 28 40.394 -11.902 14.332 1.00 1.00 H new ATOM 0 HB2 ARG A 28 39.453 -11.650 16.656 1.00 1.00 H new ATOM 0 HB3 ARG A 28 38.132 -12.719 16.229 1.00 1.00 H new ATOM 0 HG2 ARG A 28 39.675 -14.590 15.834 1.00 1.00 H new ATOM 0 HG3 ARG A 28 41.070 -13.542 15.990 1.00 1.00 H new ATOM 0 HD2 ARG A 28 40.737 -14.765 18.099 1.00 1.00 H new ATOM 0 HD3 ARG A 28 40.441 -13.059 18.368 1.00 1.00 H new ATOM 0 HE ARG A 28 37.971 -14.395 17.644 1.00 1.00 H new ATOM 0 HH11 ARG A 28 40.344 -13.964 20.194 1.00 1.00 H new ATOM 0 HH12 ARG A 28 39.186 -14.252 21.496 1.00 1.00 H new ATOM 0 HH21 ARG A 28 36.492 -14.746 19.320 1.00 1.00 H new ATOM 0 HH22 ARG A 28 37.021 -14.691 21.005 1.00 1.00 H new ATOM 290 N TYR A 29 37.717 -13.161 13.071 1.00 1.00 N ATOM 291 CA TYR A 29 37.173 -14.222 12.204 1.00 1.00 C ATOM 292 C TYR A 29 37.156 -13.781 10.744 1.00 1.00 C ATOM 293 O TYR A 29 36.795 -12.649 10.425 1.00 1.00 O ATOM 294 CB TYR A 29 35.748 -14.542 12.648 1.00 1.00 C ATOM 295 CG TYR A 29 35.754 -14.886 14.123 1.00 1.00 C ATOM 296 CD1 TYR A 29 35.638 -13.860 15.071 1.00 1.00 C ATOM 297 CD2 TYR A 29 35.875 -16.218 14.548 1.00 1.00 C ATOM 298 CE1 TYR A 29 35.642 -14.163 16.437 1.00 1.00 C ATOM 299 CE2 TYR A 29 35.880 -16.519 15.917 1.00 1.00 C ATOM 300 CZ TYR A 29 35.764 -15.491 16.862 1.00 1.00 C ATOM 301 OH TYR A 29 35.765 -15.789 18.210 1.00 1.00 O ATOM 0 H TYR A 29 37.106 -12.351 13.175 1.00 1.00 H new ATOM 0 HA TYR A 29 37.808 -15.104 12.290 1.00 1.00 H new ATOM 0 HB2 TYR A 29 35.096 -13.688 12.464 1.00 1.00 H new ATOM 0 HB3 TYR A 29 35.352 -15.376 12.069 1.00 1.00 H new ATOM 0 HD1 TYR A 29 35.545 -12.834 14.747 1.00 1.00 H new ATOM 0 HD2 TYR A 29 35.964 -17.011 13.820 1.00 1.00 H new ATOM 0 HE1 TYR A 29 35.551 -13.370 17.165 1.00 1.00 H new ATOM 0 HE2 TYR A 29 35.973 -17.544 16.244 1.00 1.00 H new ATOM 0 HH TYR A 29 35.857 -16.757 18.331 1.00 1.00 H new ATOM 311 N LYS A 30 37.543 -14.685 9.851 1.00 1.00 N ATOM 312 CA LYS A 30 37.569 -14.390 8.424 1.00 1.00 C ATOM 313 C LYS A 30 36.158 -14.216 7.871 1.00 1.00 C ATOM 314 O LYS A 30 35.929 -13.389 6.988 1.00 1.00 O ATOM 315 CB LYS A 30 38.294 -15.504 7.664 1.00 1.00 C ATOM 316 CG LYS A 30 37.595 -16.847 7.895 1.00 1.00 C ATOM 317 CD LYS A 30 38.377 -17.951 7.181 1.00 1.00 C ATOM 318 CE LYS A 30 37.690 -19.298 7.413 1.00 1.00 C ATOM 319 NZ LYS A 30 38.451 -20.371 6.712 1.00 1.00 N ATOM 0 H LYS A 30 37.843 -15.630 10.091 1.00 1.00 H new ATOM 0 HA LYS A 30 38.108 -13.453 8.286 1.00 1.00 H new ATOM 0 HB2 LYS A 30 38.312 -15.274 6.599 1.00 1.00 H new ATOM 0 HB3 LYS A 30 39.331 -15.564 7.995 1.00 1.00 H new ATOM 0 HG2 LYS A 30 37.534 -17.060 8.962 1.00 1.00 H new ATOM 0 HG3 LYS A 30 36.573 -16.808 7.519 1.00 1.00 H new ATOM 0 HD2 LYS A 30 38.433 -17.739 6.113 1.00 1.00 H new ATOM 0 HD3 LYS A 30 39.401 -17.985 7.553 1.00 1.00 H new ATOM 0 HE2 LYS A 30 37.638 -19.513 8.480 1.00 1.00 H new ATOM 0 HE3 LYS A 30 36.665 -19.264 7.044 1.00 1.00 H new ATOM 0 HZ1 LYS A 30 37.984 -21.287 6.869 1.00 1.00 H new ATOM 0 HZ2 LYS A 30 38.479 -20.167 5.693 1.00 1.00 H new ATOM 0 HZ3 LYS A 30 39.421 -20.408 7.084 1.00 1.00 H new ATOM 333 N GLY A 31 35.207 -14.990 8.383 1.00 1.00 N ATOM 334 CA GLY A 31 33.823 -14.908 7.931 1.00 1.00 C ATOM 335 C GLY A 31 33.239 -13.545 8.261 1.00 1.00 C ATOM 336 O GLY A 31 32.465 -12.982 7.488 1.00 1.00 O ATOM 0 H GLY A 31 35.370 -15.683 9.113 1.00 1.00 H new ATOM 0 HA2 GLY A 31 33.774 -15.081 6.856 1.00 1.00 H new ATOM 0 HA3 GLY A 31 33.231 -15.690 8.407 1.00 1.00 H new ATOM 340 N ASN A 32 33.621 -13.009 9.415 1.00 1.00 N ATOM 341 CA ASN A 32 33.139 -11.705 9.835 1.00 1.00 C ATOM 342 C ASN A 32 33.617 -10.650 8.849 1.00 1.00 C ATOM 343 O ASN A 32 32.909 -9.690 8.551 1.00 1.00 O ATOM 344 CB ASN A 32 33.654 -11.378 11.238 1.00 1.00 C ATOM 345 CG ASN A 32 33.084 -10.044 11.717 1.00 1.00 C ATOM 346 OD1 ASN A 32 32.860 -9.135 10.919 1.00 1.00 O ATOM 347 ND2 ASN A 32 32.834 -9.878 12.989 1.00 1.00 N ATOM 0 H ASN A 32 34.260 -13.457 10.071 1.00 1.00 H new ATOM 0 HA ASN A 32 32.049 -11.715 9.858 1.00 1.00 H new ATOM 0 HB2 ASN A 32 33.371 -12.171 11.930 1.00 1.00 H new ATOM 0 HB3 ASN A 32 34.743 -11.334 11.231 1.00 1.00 H new ATOM 0 HD21 ASN A 32 32.452 -8.993 13.322 1.00 1.00 H new ATOM 0 HD22 ASN A 32 33.021 -10.634 13.648 1.00 1.00 H new ATOM 354 N LEU A 33 34.833 -10.831 8.345 1.00 1.00 N ATOM 355 CA LEU A 33 35.411 -9.896 7.391 1.00 1.00 C ATOM 356 C LEU A 33 34.585 -9.890 6.117 1.00 1.00 C ATOM 357 O LEU A 33 34.352 -8.839 5.518 1.00 1.00 O ATOM 358 CB LEU A 33 36.877 -10.293 7.085 1.00 1.00 C ATOM 359 CG LEU A 33 37.740 -9.033 6.814 1.00 1.00 C ATOM 360 CD1 LEU A 33 37.139 -8.207 5.655 1.00 1.00 C ATOM 361 CD2 LEU A 33 37.847 -8.181 8.108 1.00 1.00 C ATOM 0 H LEU A 33 35.437 -11.618 8.583 1.00 1.00 H new ATOM 0 HA LEU A 33 35.405 -8.893 7.818 1.00 1.00 H new ATOM 0 HB2 LEU A 33 37.291 -10.850 7.925 1.00 1.00 H new ATOM 0 HB3 LEU A 33 36.907 -10.954 6.219 1.00 1.00 H new ATOM 0 HG LEU A 33 38.743 -9.343 6.519 1.00 1.00 H new ATOM 0 HD11 LEU A 33 37.756 -7.326 5.478 1.00 1.00 H new ATOM 0 HD12 LEU A 33 37.108 -8.816 4.752 1.00 1.00 H new ATOM 0 HD13 LEU A 33 36.128 -7.895 5.917 1.00 1.00 H new ATOM 0 HD21 LEU A 33 38.454 -7.297 7.912 1.00 1.00 H new ATOM 0 HD22 LEU A 33 36.850 -7.874 8.425 1.00 1.00 H new ATOM 0 HD23 LEU A 33 38.312 -8.773 8.896 1.00 1.00 H new ATOM 373 N ALA A 34 34.133 -11.066 5.696 1.00 1.00 N ATOM 374 CA ALA A 34 33.335 -11.176 4.499 1.00 1.00 C ATOM 375 C ALA A 34 32.045 -10.401 4.687 1.00 1.00 C ATOM 376 O ALA A 34 31.555 -9.751 3.765 1.00 1.00 O ATOM 377 CB ALA A 34 33.032 -12.646 4.203 1.00 1.00 C ATOM 0 H ALA A 34 34.310 -11.951 6.171 1.00 1.00 H new ATOM 0 HA ALA A 34 33.885 -10.761 3.655 1.00 1.00 H new ATOM 0 HB1 ALA A 34 32.429 -12.718 3.298 1.00 1.00 H new ATOM 0 HB2 ALA A 34 33.967 -13.189 4.061 1.00 1.00 H new ATOM 0 HB3 ALA A 34 32.484 -13.080 5.039 1.00 1.00 H new ATOM 383 N SER A 35 31.488 -10.464 5.894 1.00 1.00 N ATOM 384 CA SER A 35 30.257 -9.749 6.193 1.00 1.00 C ATOM 385 C SER A 35 30.494 -8.249 6.070 1.00 1.00 C ATOM 386 O SER A 35 29.676 -7.518 5.512 1.00 1.00 O ATOM 387 CB SER A 35 29.785 -10.084 7.606 1.00 1.00 C ATOM 388 OG SER A 35 28.561 -9.408 7.863 1.00 1.00 O ATOM 0 H SER A 35 31.869 -11.000 6.674 1.00 1.00 H new ATOM 0 HA SER A 35 29.488 -10.053 5.483 1.00 1.00 H new ATOM 0 HB2 SER A 35 29.649 -11.160 7.711 1.00 1.00 H new ATOM 0 HB3 SER A 35 30.539 -9.786 8.334 1.00 1.00 H new ATOM 0 HG SER A 35 28.253 -9.621 8.769 1.00 1.00 H new ATOM 394 N HIS A 36 31.624 -7.789 6.596 1.00 1.00 N ATOM 395 CA HIS A 36 31.988 -6.373 6.547 1.00 1.00 C ATOM 396 C HIS A 36 32.448 -5.978 5.138 1.00 1.00 C ATOM 397 O HIS A 36 32.214 -4.852 4.703 1.00 1.00 O ATOM 398 CB HIS A 36 33.104 -6.097 7.575 1.00 1.00 C ATOM 399 CG HIS A 36 33.710 -4.730 7.350 1.00 1.00 C ATOM 400 ND1 HIS A 36 33.178 -3.569 7.894 1.00 1.00 N ATOM 401 CD2 HIS A 36 34.799 -4.335 6.618 1.00 1.00 C ATOM 402 CE1 HIS A 36 33.946 -2.539 7.478 1.00 1.00 C ATOM 403 NE2 HIS A 36 34.948 -2.952 6.697 1.00 1.00 N ATOM 0 H HIS A 36 32.310 -8.380 7.065 1.00 1.00 H new ATOM 0 HA HIS A 36 31.113 -5.772 6.794 1.00 1.00 H new ATOM 0 HB2 HIS A 36 32.699 -6.159 8.585 1.00 1.00 H new ATOM 0 HB3 HIS A 36 33.877 -6.861 7.494 1.00 1.00 H new ATOM 0 HD1 HIS A 36 32.358 -3.506 8.497 1.00 1.00 H new ATOM 0 HD2 HIS A 36 35.446 -4.998 6.062 1.00 1.00 H new ATOM 0 HE1 HIS A 36 33.771 -1.507 7.744 1.00 1.00 H new ATOM 411 N LYS A 37 33.107 -6.895 4.438 1.00 1.00 N ATOM 412 CA LYS A 37 33.599 -6.612 3.093 1.00 1.00 C ATOM 413 C LYS A 37 32.445 -6.366 2.122 1.00 1.00 C ATOM 414 O LYS A 37 32.570 -5.597 1.170 1.00 1.00 O ATOM 415 CB LYS A 37 34.466 -7.772 2.596 1.00 1.00 C ATOM 416 CG LYS A 37 35.146 -7.388 1.278 1.00 1.00 C ATOM 417 CD LYS A 37 36.129 -8.487 0.876 1.00 1.00 C ATOM 418 CE LYS A 37 36.848 -8.082 -0.415 1.00 1.00 C ATOM 419 NZ LYS A 37 35.845 -7.863 -1.499 1.00 1.00 N ATOM 0 H LYS A 37 33.312 -7.835 4.776 1.00 1.00 H new ATOM 0 HA LYS A 37 34.202 -5.705 3.137 1.00 1.00 H new ATOM 0 HB2 LYS A 37 35.218 -8.021 3.344 1.00 1.00 H new ATOM 0 HB3 LYS A 37 33.852 -8.661 2.453 1.00 1.00 H new ATOM 0 HG2 LYS A 37 34.398 -7.250 0.497 1.00 1.00 H new ATOM 0 HG3 LYS A 37 35.670 -6.439 1.389 1.00 1.00 H new ATOM 0 HD2 LYS A 37 36.854 -8.650 1.673 1.00 1.00 H new ATOM 0 HD3 LYS A 37 35.599 -9.428 0.730 1.00 1.00 H new ATOM 0 HE2 LYS A 37 37.426 -7.173 -0.251 1.00 1.00 H new ATOM 0 HE3 LYS A 37 37.553 -8.859 -0.710 1.00 1.00 H new ATOM 0 HZ1 LYS A 37 36.315 -7.925 -2.425 1.00 1.00 H new ATOM 0 HZ2 LYS A 37 35.104 -8.590 -1.438 1.00 1.00 H new ATOM 0 HZ3 LYS A 37 35.416 -6.922 -1.390 1.00 1.00 H new ATOM 552 N TYR A 46 31.509 2.778 -10.230 1.00 1.00 N ATOM 553 CA TYR A 46 31.720 4.109 -10.823 1.00 1.00 C ATOM 554 C TYR A 46 31.414 5.212 -9.818 1.00 1.00 C ATOM 555 O TYR A 46 30.546 5.070 -8.957 1.00 1.00 O ATOM 556 CB TYR A 46 30.811 4.278 -12.036 1.00 1.00 C ATOM 557 CG TYR A 46 31.112 3.169 -13.017 1.00 1.00 C ATOM 558 CD1 TYR A 46 30.446 1.943 -12.899 1.00 1.00 C ATOM 559 CD2 TYR A 46 32.060 3.355 -14.031 1.00 1.00 C ATOM 560 CE1 TYR A 46 30.728 0.904 -13.792 1.00 1.00 C ATOM 561 CE2 TYR A 46 32.341 2.316 -14.926 1.00 1.00 C ATOM 562 CZ TYR A 46 31.675 1.091 -14.806 1.00 1.00 C ATOM 563 OH TYR A 46 31.955 0.064 -15.686 1.00 1.00 O ATOM 0 HA TYR A 46 32.766 4.186 -11.120 1.00 1.00 H new ATOM 0 HB2 TYR A 46 29.764 4.243 -11.733 1.00 1.00 H new ATOM 0 HB3 TYR A 46 30.976 5.250 -12.501 1.00 1.00 H new ATOM 0 HD1 TYR A 46 29.714 1.799 -12.118 1.00 1.00 H new ATOM 0 HD2 TYR A 46 32.574 4.300 -14.122 1.00 1.00 H new ATOM 0 HE1 TYR A 46 30.215 -0.042 -13.699 1.00 1.00 H new ATOM 0 HE2 TYR A 46 33.071 2.460 -15.709 1.00 1.00 H new ATOM 0 HH TYR A 46 32.634 0.359 -16.328 1.00 1.00 H new ATOM 573 N ARG A 47 32.137 6.322 -9.929 1.00 1.00 N ATOM 574 CA ARG A 47 31.948 7.475 -9.036 1.00 1.00 C ATOM 575 C ARG A 47 31.925 8.759 -9.844 1.00 1.00 C ATOM 576 O ARG A 47 32.597 8.882 -10.868 1.00 1.00 O ATOM 577 CB ARG A 47 33.074 7.526 -7.994 1.00 1.00 C ATOM 578 CG ARG A 47 34.427 7.592 -8.697 1.00 1.00 C ATOM 579 CD ARG A 47 35.548 7.595 -7.660 1.00 1.00 C ATOM 580 NE ARG A 47 36.848 7.665 -8.330 1.00 1.00 N ATOM 581 CZ ARG A 47 37.327 8.818 -8.804 1.00 1.00 C ATOM 582 NH1 ARG A 47 36.626 9.914 -8.682 1.00 1.00 N ATOM 583 NH2 ARG A 47 38.496 8.848 -9.392 1.00 1.00 N ATOM 0 H ARG A 47 32.865 6.454 -10.631 1.00 1.00 H new ATOM 0 HA ARG A 47 30.995 7.368 -8.517 1.00 1.00 H new ATOM 0 HB2 ARG A 47 32.946 8.396 -7.349 1.00 1.00 H new ATOM 0 HB3 ARG A 47 33.029 6.645 -7.354 1.00 1.00 H new ATOM 0 HG2 ARG A 47 34.541 6.740 -9.367 1.00 1.00 H new ATOM 0 HG3 ARG A 47 34.485 8.491 -9.311 1.00 1.00 H new ATOM 0 HD2 ARG A 47 35.430 8.444 -6.987 1.00 1.00 H new ATOM 0 HD3 ARG A 47 35.492 6.694 -7.049 1.00 1.00 H new ATOM 0 HE ARG A 47 37.400 6.814 -8.437 1.00 1.00 H new ATOM 0 HH11 ARG A 47 35.714 9.888 -8.225 1.00 1.00 H new ATOM 0 HH12 ARG A 47 36.990 10.795 -9.043 1.00 1.00 H new ATOM 0 HH21 ARG A 47 39.041 7.991 -9.488 1.00 1.00 H new ATOM 0 HH22 ARG A 47 38.862 9.728 -9.754 1.00 1.00 H new ATOM 597 N CYS A 48 31.144 9.735 -9.391 1.00 1.00 N ATOM 598 CA CYS A 48 31.019 11.016 -10.089 1.00 1.00 C ATOM 599 C CYS A 48 32.220 11.923 -9.798 1.00 1.00 C ATOM 600 O CYS A 48 32.720 11.978 -8.674 1.00 1.00 O ATOM 601 CB CYS A 48 29.717 11.728 -9.649 1.00 1.00 C ATOM 602 SG CYS A 48 28.494 10.527 -9.076 1.00 1.00 S ATOM 0 H CYS A 48 30.585 9.665 -8.541 1.00 1.00 H new ATOM 0 HA CYS A 48 30.988 10.817 -11.160 1.00 1.00 H new ATOM 0 HB2 CYS A 48 29.937 12.439 -8.852 1.00 1.00 H new ATOM 0 HB3 CYS A 48 29.310 12.300 -10.483 1.00 1.00 H new ATOM 0 HG CYS A 48 27.579 11.137 -8.383 1.00 1.00 H new ATOM 607 N ASN A 49 32.679 12.637 -10.821 1.00 1.00 N ATOM 608 CA ASN A 49 33.811 13.546 -10.677 1.00 1.00 C ATOM 609 C ASN A 49 33.397 14.824 -9.942 1.00 1.00 C ATOM 610 O ASN A 49 34.248 15.632 -9.567 1.00 1.00 O ATOM 611 CB ASN A 49 34.358 13.908 -12.057 1.00 1.00 C ATOM 612 CG ASN A 49 35.623 14.748 -11.917 1.00 1.00 C ATOM 613 OD1 ASN A 49 35.586 15.963 -12.105 1.00 1.00 O ATOM 614 ND2 ASN A 49 36.747 14.168 -11.600 1.00 1.00 N ATOM 0 H ASN A 49 32.284 12.604 -11.761 1.00 1.00 H new ATOM 0 HA ASN A 49 34.582 13.044 -10.092 1.00 1.00 H new ATOM 0 HB2 ASN A 49 34.576 13.000 -12.620 1.00 1.00 H new ATOM 0 HB3 ASN A 49 33.606 14.460 -12.621 1.00 1.00 H new ATOM 0 HD21 ASN A 49 37.598 14.722 -11.507 1.00 1.00 H new ATOM 0 HD22 ASN A 49 36.775 13.160 -11.445 1.00 1.00 H new ATOM 621 N ILE A 50 32.096 15.003 -9.738 1.00 1.00 N ATOM 622 CA ILE A 50 31.562 16.191 -9.055 1.00 1.00 C ATOM 623 C ILE A 50 31.579 16.008 -7.537 1.00 1.00 C ATOM 624 O ILE A 50 32.300 16.706 -6.824 1.00 1.00 O ATOM 625 CB ILE A 50 30.120 16.452 -9.527 1.00 1.00 C ATOM 626 CG1 ILE A 50 30.108 16.634 -11.057 1.00 1.00 C ATOM 627 CG2 ILE A 50 29.571 17.721 -8.854 1.00 1.00 C ATOM 628 CD1 ILE A 50 28.666 16.647 -11.571 1.00 1.00 C ATOM 0 H ILE A 50 31.382 14.339 -10.036 1.00 1.00 H new ATOM 0 HA ILE A 50 32.194 17.043 -9.304 1.00 1.00 H new ATOM 0 HB ILE A 50 29.493 15.603 -9.254 1.00 1.00 H new ATOM 0 HG12 ILE A 50 30.607 17.566 -11.325 1.00 1.00 H new ATOM 0 HG13 ILE A 50 30.665 15.826 -11.532 1.00 1.00 H new ATOM 0 HG21 ILE A 50 28.550 17.900 -9.192 1.00 1.00 H new ATOM 0 HG22 ILE A 50 29.577 17.591 -7.772 1.00 1.00 H new ATOM 0 HG23 ILE A 50 30.196 18.573 -9.120 1.00 1.00 H new ATOM 0 HD11 ILE A 50 28.667 16.776 -12.653 1.00 1.00 H new ATOM 0 HD12 ILE A 50 28.181 15.704 -11.318 1.00 1.00 H new ATOM 0 HD13 ILE A 50 28.122 17.470 -11.108 1.00 1.00 H new ATOM 640 N CYS A 51 30.780 15.073 -7.031 1.00 1.00 N ATOM 641 CA CYS A 51 30.709 14.813 -5.585 1.00 1.00 C ATOM 642 C CYS A 51 31.647 13.676 -5.196 1.00 1.00 C ATOM 643 O CYS A 51 32.476 13.825 -4.298 1.00 1.00 O ATOM 644 CB CYS A 51 29.269 14.460 -5.180 1.00 1.00 C ATOM 645 SG CYS A 51 28.733 12.948 -6.026 1.00 1.00 S ATOM 0 H CYS A 51 30.171 14.480 -7.595 1.00 1.00 H new ATOM 0 HA CYS A 51 31.018 15.717 -5.060 1.00 1.00 H new ATOM 0 HB2 CYS A 51 29.211 14.321 -4.100 1.00 1.00 H new ATOM 0 HB3 CYS A 51 28.600 15.283 -5.432 1.00 1.00 H new ATOM 0 HG CYS A 51 27.515 12.661 -5.673 1.00 1.00 H new ATOM 650 N GLY A 52 31.523 12.537 -5.870 1.00 1.00 N ATOM 651 CA GLY A 52 32.371 11.363 -5.596 1.00 1.00 C ATOM 652 C GLY A 52 31.547 10.145 -5.193 1.00 1.00 C ATOM 653 O GLY A 52 32.080 9.215 -4.587 1.00 1.00 O ATOM 0 H GLY A 52 30.842 12.394 -6.616 1.00 1.00 H new ATOM 0 HA2 GLY A 52 32.959 11.126 -6.483 1.00 1.00 H new ATOM 0 HA3 GLY A 52 33.076 11.603 -4.800 1.00 1.00 H new ATOM 657 N ALA A 53 30.262 10.125 -5.531 1.00 1.00 N ATOM 658 CA ALA A 53 29.384 9.006 -5.193 1.00 1.00 C ATOM 659 C ALA A 53 29.983 7.676 -5.632 1.00 1.00 C ATOM 660 O ALA A 53 31.098 7.611 -6.148 1.00 1.00 O ATOM 661 CB ALA A 53 28.018 9.207 -5.866 1.00 1.00 C ATOM 0 H ALA A 53 29.801 10.877 -6.043 1.00 1.00 H new ATOM 0 HA ALA A 53 29.266 8.980 -4.110 1.00 1.00 H new ATOM 0 HB1 ALA A 53 27.362 8.373 -5.615 1.00 1.00 H new ATOM 0 HB2 ALA A 53 27.573 10.138 -5.514 1.00 1.00 H new ATOM 0 HB3 ALA A 53 28.148 9.253 -6.947 1.00 1.00 H new ATOM 667 N GLN A 54 29.231 6.603 -5.415 1.00 1.00 N ATOM 668 CA GLN A 54 29.670 5.258 -5.788 1.00 1.00 C ATOM 669 C GLN A 54 28.468 4.417 -6.225 1.00 1.00 C ATOM 670 O GLN A 54 27.399 4.480 -5.615 1.00 1.00 O ATOM 671 CB GLN A 54 30.383 4.592 -4.598 1.00 1.00 C ATOM 672 CG GLN A 54 31.797 5.168 -4.429 1.00 1.00 C ATOM 673 CD GLN A 54 32.479 4.539 -3.220 1.00 1.00 C ATOM 674 OE1 GLN A 54 31.828 4.238 -2.219 1.00 1.00 O ATOM 675 NE2 GLN A 54 33.764 4.319 -3.258 1.00 1.00 N ATOM 0 H GLN A 54 28.309 6.636 -4.980 1.00 1.00 H new ATOM 0 HA GLN A 54 30.368 5.329 -6.622 1.00 1.00 H new ATOM 0 HB2 GLN A 54 29.808 4.751 -3.686 1.00 1.00 H new ATOM 0 HB3 GLN A 54 30.439 3.515 -4.756 1.00 1.00 H new ATOM 0 HG2 GLN A 54 32.385 4.978 -5.327 1.00 1.00 H new ATOM 0 HG3 GLN A 54 31.745 6.250 -4.305 1.00 1.00 H new ATOM 0 HE21 GLN A 54 34.300 4.570 -4.089 1.00 1.00 H new ATOM 0 HE22 GLN A 54 34.233 3.896 -2.457 1.00 1.00 H new ATOM 684 N PHE A 55 28.634 3.634 -7.286 1.00 1.00 N ATOM 685 CA PHE A 55 27.541 2.786 -7.788 1.00 1.00 C ATOM 686 C PHE A 55 28.070 1.509 -8.444 1.00 1.00 C ATOM 687 O PHE A 55 29.040 1.522 -9.202 1.00 1.00 O ATOM 688 CB PHE A 55 26.705 3.571 -8.807 1.00 1.00 C ATOM 689 CG PHE A 55 25.977 4.695 -8.099 1.00 1.00 C ATOM 690 CD1 PHE A 55 24.880 4.391 -7.285 1.00 1.00 C ATOM 691 CD2 PHE A 55 26.388 6.028 -8.247 1.00 1.00 C ATOM 692 CE1 PHE A 55 24.196 5.411 -6.620 1.00 1.00 C ATOM 693 CE2 PHE A 55 25.701 7.050 -7.580 1.00 1.00 C ATOM 694 CZ PHE A 55 24.606 6.740 -6.765 1.00 1.00 C ATOM 0 H PHE A 55 29.503 3.564 -7.815 1.00 1.00 H new ATOM 0 HA PHE A 55 26.925 2.499 -6.936 1.00 1.00 H new ATOM 0 HB2 PHE A 55 27.349 3.975 -9.588 1.00 1.00 H new ATOM 0 HB3 PHE A 55 25.989 2.909 -9.294 1.00 1.00 H new ATOM 0 HD1 PHE A 55 24.562 3.365 -7.171 1.00 1.00 H new ATOM 0 HD2 PHE A 55 27.234 6.266 -8.875 1.00 1.00 H new ATOM 0 HE1 PHE A 55 23.349 5.173 -5.993 1.00 1.00 H new ATOM 0 HE2 PHE A 55 26.016 8.077 -7.694 1.00 1.00 H new ATOM 0 HZ PHE A 55 24.078 7.527 -6.248 1.00 1.00 H new ATOM 704 N ASN A 56 27.409 0.392 -8.158 1.00 1.00 N ATOM 705 CA ASN A 56 27.791 -0.907 -8.727 1.00 1.00 C ATOM 706 C ASN A 56 26.969 -1.191 -9.981 1.00 1.00 C ATOM 707 O ASN A 56 27.075 -2.252 -10.594 1.00 1.00 O ATOM 708 CB ASN A 56 27.558 -2.018 -7.698 1.00 1.00 C ATOM 709 CG ASN A 56 27.992 -3.361 -8.278 1.00 1.00 C ATOM 710 OD1 ASN A 56 27.150 -4.202 -8.593 1.00 1.00 O ATOM 711 ND2 ASN A 56 29.262 -3.610 -8.444 1.00 1.00 N ATOM 0 H ASN A 56 26.603 0.355 -7.534 1.00 1.00 H new ATOM 0 HA ASN A 56 28.848 -0.877 -8.991 1.00 1.00 H new ATOM 0 HB2 ASN A 56 28.119 -1.806 -6.788 1.00 1.00 H new ATOM 0 HB3 ASN A 56 26.504 -2.055 -7.421 1.00 1.00 H new ATOM 0 HD21 ASN A 56 29.560 -4.504 -8.836 1.00 1.00 H new ATOM 0 HD22 ASN A 56 29.957 -2.911 -8.182 1.00 1.00 H new ATOM 718 N ARG A 57 26.140 -0.228 -10.376 1.00 1.00 N ATOM 719 CA ARG A 57 25.292 -0.378 -11.571 1.00 1.00 C ATOM 720 C ARG A 57 25.173 0.960 -12.326 1.00 1.00 C ATOM 721 O ARG A 57 25.092 2.010 -11.691 1.00 1.00 O ATOM 722 CB ARG A 57 23.894 -0.856 -11.158 1.00 1.00 C ATOM 723 CG ARG A 57 24.017 -2.139 -10.326 1.00 1.00 C ATOM 724 CD ARG A 57 22.635 -2.755 -10.099 1.00 1.00 C ATOM 725 NE ARG A 57 22.750 -3.920 -9.224 1.00 1.00 N ATOM 726 CZ ARG A 57 21.680 -4.484 -8.673 1.00 1.00 C ATOM 727 NH1 ARG A 57 20.490 -4.002 -8.908 1.00 1.00 N ATOM 728 NH2 ARG A 57 21.823 -5.522 -7.891 1.00 1.00 N ATOM 0 H ARG A 57 26.032 0.664 -9.893 1.00 1.00 H new ATOM 0 HA ARG A 57 25.753 -1.113 -12.230 1.00 1.00 H new ATOM 0 HB2 ARG A 57 23.389 -0.082 -10.580 1.00 1.00 H new ATOM 0 HB3 ARG A 57 23.285 -1.041 -12.043 1.00 1.00 H new ATOM 0 HG2 ARG A 57 24.662 -2.853 -10.838 1.00 1.00 H new ATOM 0 HG3 ARG A 57 24.486 -1.916 -9.368 1.00 1.00 H new ATOM 0 HD2 ARG A 57 21.967 -2.018 -9.653 1.00 1.00 H new ATOM 0 HD3 ARG A 57 22.196 -3.047 -11.053 1.00 1.00 H new ATOM 0 HE ARG A 57 23.673 -4.309 -9.032 1.00 1.00 H new ATOM 0 HH11 ARG A 57 20.379 -3.190 -9.516 1.00 1.00 H new ATOM 0 HH12 ARG A 57 19.671 -4.437 -8.484 1.00 1.00 H new ATOM 0 HH21 ARG A 57 22.753 -5.896 -7.705 1.00 1.00 H new ATOM 0 HH22 ARG A 57 21.004 -5.957 -7.466 1.00 1.00 H new ATOM 742 N PRO A 58 25.156 0.954 -13.631 1.00 1.00 N ATOM 743 CA PRO A 58 25.035 2.219 -14.422 1.00 1.00 C ATOM 744 C PRO A 58 23.640 2.835 -14.314 1.00 1.00 C ATOM 745 O PRO A 58 23.488 4.056 -14.363 1.00 1.00 O ATOM 746 CB PRO A 58 25.358 1.786 -15.869 1.00 1.00 C ATOM 747 CG PRO A 58 25.000 0.329 -15.928 1.00 1.00 C ATOM 748 CD PRO A 58 25.249 -0.231 -14.516 1.00 1.00 C ATOM 0 HA PRO A 58 25.706 2.997 -14.058 1.00 1.00 H new ATOM 0 HB2 PRO A 58 24.782 2.364 -16.592 1.00 1.00 H new ATOM 0 HB3 PRO A 58 26.411 1.943 -16.102 1.00 1.00 H new ATOM 0 HG2 PRO A 58 23.959 0.195 -16.222 1.00 1.00 H new ATOM 0 HG3 PRO A 58 25.609 -0.192 -16.667 1.00 1.00 H new ATOM 0 HD2 PRO A 58 24.508 -0.985 -14.251 1.00 1.00 H new ATOM 0 HD3 PRO A 58 26.227 -0.706 -14.443 1.00 1.00 H new ATOM 756 N ALA A 59 22.625 1.989 -14.170 1.00 1.00 N ATOM 757 CA ALA A 59 21.254 2.464 -14.060 1.00 1.00 C ATOM 758 C ALA A 59 21.118 3.402 -12.871 1.00 1.00 C ATOM 759 O ALA A 59 20.544 4.484 -12.984 1.00 1.00 O ATOM 760 CB ALA A 59 20.303 1.280 -13.894 1.00 1.00 C ATOM 0 H ALA A 59 22.727 0.975 -14.127 1.00 1.00 H new ATOM 0 HA ALA A 59 20.997 3.005 -14.970 1.00 1.00 H new ATOM 0 HB1 ALA A 59 19.279 1.644 -13.812 1.00 1.00 H new ATOM 0 HB2 ALA A 59 20.386 0.622 -14.759 1.00 1.00 H new ATOM 0 HB3 ALA A 59 20.564 0.727 -12.992 1.00 1.00 H new ATOM 766 N ASN A 60 21.653 2.989 -11.727 1.00 1.00 N ATOM 767 CA ASN A 60 21.596 3.799 -10.522 1.00 1.00 C ATOM 768 C ASN A 60 22.381 5.088 -10.729 1.00 1.00 C ATOM 769 O ASN A 60 22.010 6.137 -10.197 1.00 1.00 O ATOM 770 CB ASN A 60 22.170 3.020 -9.335 1.00 1.00 C ATOM 771 CG ASN A 60 22.010 3.822 -8.043 1.00 1.00 C ATOM 772 OD1 ASN A 60 21.780 5.029 -8.080 1.00 1.00 O ATOM 773 ND2 ASN A 60 22.115 3.213 -6.892 1.00 1.00 N ATOM 0 H ASN A 60 22.131 2.096 -11.612 1.00 1.00 H new ATOM 0 HA ASN A 60 20.556 4.045 -10.309 1.00 1.00 H new ATOM 0 HB2 ASN A 60 21.660 2.061 -9.241 1.00 1.00 H new ATOM 0 HB3 ASN A 60 23.224 2.805 -9.509 1.00 1.00 H new ATOM 0 HD21 ASN A 60 22.006 3.739 -6.025 1.00 1.00 H new ATOM 0 HD22 ASN A 60 22.306 2.212 -6.860 1.00 1.00 H new ATOM 780 N LEU A 61 23.462 5.022 -11.497 1.00 1.00 N ATOM 781 CA LEU A 61 24.291 6.194 -11.756 1.00 1.00 C ATOM 782 C LEU A 61 23.454 7.245 -12.478 1.00 1.00 C ATOM 783 O LEU A 61 23.476 8.424 -12.125 1.00 1.00 O ATOM 784 CB LEU A 61 25.522 5.793 -12.615 1.00 1.00 C ATOM 785 CG LEU A 61 26.757 6.649 -12.277 1.00 1.00 C ATOM 786 CD1 LEU A 61 27.920 6.253 -13.194 1.00 1.00 C ATOM 787 CD2 LEU A 61 26.442 8.137 -12.455 1.00 1.00 C ATOM 0 H LEU A 61 23.786 4.168 -11.952 1.00 1.00 H new ATOM 0 HA LEU A 61 24.651 6.607 -10.814 1.00 1.00 H new ATOM 0 HB2 LEU A 61 25.753 4.741 -12.451 1.00 1.00 H new ATOM 0 HB3 LEU A 61 25.280 5.905 -13.672 1.00 1.00 H new ATOM 0 HG LEU A 61 27.034 6.474 -11.238 1.00 1.00 H new ATOM 0 HD11 LEU A 61 28.794 6.859 -12.955 1.00 1.00 H new ATOM 0 HD12 LEU A 61 28.157 5.199 -13.047 1.00 1.00 H new ATOM 0 HD13 LEU A 61 27.637 6.419 -14.233 1.00 1.00 H new ATOM 0 HD21 LEU A 61 27.325 8.728 -12.212 1.00 1.00 H new ATOM 0 HD22 LEU A 61 26.152 8.326 -13.488 1.00 1.00 H new ATOM 0 HD23 LEU A 61 25.624 8.418 -11.791 1.00 1.00 H new ATOM 799 N LYS A 62 22.707 6.816 -13.489 1.00 1.00 N ATOM 800 CA LYS A 62 21.851 7.707 -14.255 1.00 1.00 C ATOM 801 C LYS A 62 20.807 8.314 -13.332 1.00 1.00 C ATOM 802 O LYS A 62 20.493 9.501 -13.411 1.00 1.00 O ATOM 803 CB LYS A 62 21.165 6.916 -15.373 1.00 1.00 C ATOM 804 CG LYS A 62 20.367 7.862 -16.278 1.00 1.00 C ATOM 805 CD LYS A 62 19.794 7.097 -17.490 1.00 1.00 C ATOM 806 CE LYS A 62 18.618 6.199 -17.069 1.00 1.00 C ATOM 807 NZ LYS A 62 17.920 5.697 -18.289 1.00 1.00 N ATOM 0 H LYS A 62 22.679 5.844 -13.798 1.00 1.00 H new ATOM 0 HA LYS A 62 22.448 8.505 -14.697 1.00 1.00 H new ATOM 0 HB2 LYS A 62 21.911 6.382 -15.961 1.00 1.00 H new ATOM 0 HB3 LYS A 62 20.501 6.166 -14.943 1.00 1.00 H new ATOM 0 HG2 LYS A 62 19.555 8.318 -15.711 1.00 1.00 H new ATOM 0 HG3 LYS A 62 21.009 8.672 -16.623 1.00 1.00 H new ATOM 0 HD2 LYS A 62 19.462 7.806 -18.248 1.00 1.00 H new ATOM 0 HD3 LYS A 62 20.576 6.489 -17.944 1.00 1.00 H new ATOM 0 HE2 LYS A 62 18.980 5.362 -16.473 1.00 1.00 H new ATOM 0 HE3 LYS A 62 17.923 6.759 -16.443 1.00 1.00 H new ATOM 0 HZ1 LYS A 62 17.124 5.089 -18.008 1.00 1.00 H new ATOM 0 HZ2 LYS A 62 17.563 6.503 -18.841 1.00 1.00 H new ATOM 0 HZ3 LYS A 62 18.586 5.149 -18.869 1.00 1.00 H new ATOM 821 N THR A 63 20.273 7.488 -12.437 1.00 1.00 N ATOM 822 CA THR A 63 19.276 7.939 -11.485 1.00 1.00 C ATOM 823 C THR A 63 19.907 8.924 -10.507 1.00 1.00 C ATOM 824 O THR A 63 19.223 9.780 -9.945 1.00 1.00 O ATOM 825 CB THR A 63 18.700 6.737 -10.736 1.00 1.00 C ATOM 826 OG1 THR A 63 18.283 5.757 -11.676 1.00 1.00 O ATOM 827 CG2 THR A 63 17.503 7.176 -9.894 1.00 1.00 C ATOM 0 H THR A 63 20.518 6.501 -12.355 1.00 1.00 H new ATOM 0 HA THR A 63 18.467 8.442 -12.015 1.00 1.00 H new ATOM 0 HB THR A 63 19.464 6.318 -10.081 1.00 1.00 H new ATOM 0 HG1 THR A 63 19.062 5.253 -11.991 1.00 1.00 H new ATOM 0 HG21 THR A 63 17.097 6.315 -9.363 1.00 1.00 H new ATOM 0 HG22 THR A 63 17.822 7.930 -9.174 1.00 1.00 H new ATOM 0 HG23 THR A 63 16.736 7.596 -10.544 1.00 1.00 H new ATOM 835 N HIS A 64 21.216 8.797 -10.315 1.00 1.00 N ATOM 836 CA HIS A 64 21.953 9.688 -9.419 1.00 1.00 C ATOM 837 C HIS A 64 22.304 10.973 -10.163 1.00 1.00 C ATOM 838 O HIS A 64 22.209 12.077 -9.626 1.00 1.00 O ATOM 839 CB HIS A 64 23.232 8.994 -8.926 1.00 1.00 C ATOM 840 CG HIS A 64 24.050 9.951 -8.103 1.00 1.00 C ATOM 841 ND1 HIS A 64 24.053 9.939 -6.716 1.00 1.00 N ATOM 842 CD2 HIS A 64 24.901 10.957 -8.471 1.00 1.00 C ATOM 843 CE1 HIS A 64 24.886 10.916 -6.303 1.00 1.00 C ATOM 844 NE2 HIS A 64 25.435 11.570 -7.333 1.00 1.00 N ATOM 0 H HIS A 64 21.791 8.086 -10.767 1.00 1.00 H new ATOM 0 HA HIS A 64 21.334 9.930 -8.555 1.00 1.00 H new ATOM 0 HB2 HIS A 64 22.974 8.118 -8.331 1.00 1.00 H new ATOM 0 HB3 HIS A 64 23.816 8.642 -9.776 1.00 1.00 H new ATOM 0 HD2 HIS A 64 25.127 11.236 -9.489 1.00 1.00 H new ATOM 0 HE1 HIS A 64 25.086 11.143 -5.266 1.00 1.00 H new ATOM 0 HE2 HIS A 64 26.097 12.345 -7.296 1.00 1.00 H new ATOM 852 N THR A 65 22.719 10.826 -11.416 1.00 1.00 N ATOM 853 CA THR A 65 23.078 11.988 -12.234 1.00 1.00 C ATOM 854 C THR A 65 21.943 13.004 -12.207 1.00 1.00 C ATOM 855 O THR A 65 22.125 14.177 -12.532 1.00 1.00 O ATOM 856 CB THR A 65 23.386 11.565 -13.681 1.00 1.00 C ATOM 857 OG1 THR A 65 22.273 10.866 -14.210 1.00 1.00 O ATOM 858 CG2 THR A 65 24.632 10.649 -13.737 1.00 1.00 C ATOM 0 H THR A 65 22.816 9.927 -11.887 1.00 1.00 H new ATOM 0 HA THR A 65 23.977 12.444 -11.819 1.00 1.00 H new ATOM 0 HB THR A 65 23.586 12.461 -14.268 1.00 1.00 H new ATOM 0 HG1 THR A 65 21.604 10.735 -13.506 1.00 1.00 H new ATOM 0 HG21 THR A 65 24.828 10.364 -14.771 1.00 1.00 H new ATOM 0 HG22 THR A 65 25.494 11.183 -13.338 1.00 1.00 H new ATOM 0 HG23 THR A 65 24.452 9.754 -13.142 1.00 1.00 H new ATOM 866 N ARG A 66 20.762 12.537 -11.814 1.00 1.00 N ATOM 867 CA ARG A 66 19.591 13.401 -11.739 1.00 1.00 C ATOM 868 C ARG A 66 19.908 14.651 -10.910 1.00 1.00 C ATOM 869 O ARG A 66 19.506 15.754 -11.278 1.00 1.00 O ATOM 870 CB ARG A 66 18.415 12.642 -11.098 1.00 1.00 C ATOM 871 CG ARG A 66 17.886 11.565 -12.053 1.00 1.00 C ATOM 872 CD ARG A 66 16.692 10.857 -11.403 1.00 1.00 C ATOM 873 NE ARG A 66 16.167 9.813 -12.280 1.00 1.00 N ATOM 874 CZ ARG A 66 15.006 9.218 -12.023 1.00 1.00 C ATOM 875 NH1 ARG A 66 14.322 9.555 -10.960 1.00 1.00 N ATOM 876 NH2 ARG A 66 14.553 8.292 -12.828 1.00 1.00 N ATOM 0 H ARG A 66 20.592 11.568 -11.544 1.00 1.00 H new ATOM 0 HA ARG A 66 19.316 13.703 -12.750 1.00 1.00 H new ATOM 0 HB2 ARG A 66 18.738 12.182 -10.164 1.00 1.00 H new ATOM 0 HB3 ARG A 66 17.616 13.340 -10.850 1.00 1.00 H new ATOM 0 HG2 ARG A 66 17.586 12.016 -12.999 1.00 1.00 H new ATOM 0 HG3 ARG A 66 18.672 10.845 -12.279 1.00 1.00 H new ATOM 0 HD2 ARG A 66 16.996 10.420 -10.452 1.00 1.00 H new ATOM 0 HD3 ARG A 66 15.908 11.582 -11.184 1.00 1.00 H new ATOM 0 HE ARG A 66 16.701 9.536 -13.104 1.00 1.00 H new ATOM 0 HH11 ARG A 66 14.680 10.273 -10.330 1.00 1.00 H new ATOM 0 HH12 ARG A 66 13.431 9.100 -10.761 1.00 1.00 H new ATOM 0 HH21 ARG A 66 15.090 8.026 -13.653 1.00 1.00 H new ATOM 0 HH22 ARG A 66 13.662 7.836 -12.631 1.00 1.00 H new